(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H47N5O6 — CID 23644719

IUPAC(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)C
InChIInChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
InChIKeyCDYAGJODHXZDRE-MHCNKHGPSA-N
MW573.74 g/mol
LogP1.03
Rot. Bonds12

About (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 23644719) has the molecular formula C30H47N5O6 and a molecular weight of 573.74 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID23644719
Molecular FormulaC30H47N5O6
Molecular Weight573.74 g/mol
Exact Mass573.35
IUPAC Name(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)C
InChIInChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1
InChIKeyCDYAGJODHXZDRE-MHCNKHGPSA-N
XLogP1.03
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 23644719) is (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)NC(C(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)C.
What is the InChIKey of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CDYAGJODHXZDRE-MHCNKHGPSA-N. The full InChI is InChI=1S/C30H47N5O6/c1-15(2)22(32-16(3)36)27(39)34-23(18-9-7-6-8-10-18)29(41)35-14-19-21(30(19,4)5)24(35)28(40)33-20(13-17-11-12-17)25(37)26(31)38/h15,17-24H,6-14H2,1-5H3,(H2,31,38)(H,32,36)(H,33,40)(H,34,39)/t19-,20?,21-,22?,23?,24?/m0/s1.
What are the key properties of (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 573.74 g/mol, XLogP of 1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[(2-acetamido-3-methylbutanoyl)amino]-2-cyclohexylacetyl]-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 23644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).